@mat3ra/prode 2026.3.30-0 → 2026.5.28-0

package/src/js/meta_properties/PseudopotentialMetaProperty.ts

@@ -19,6 +19,20 @@ enum CompatibleExchangeCorrelationKey {
 
 type Base = typeof MetaProperty & Constructor<PseudopotentialMetaPropertySchemaMixin>;
 
+export type ExchangeCorrelation = {
+    functional?: string;
+    approximation: string;
+};
+
+// TODO: move to esse schema
+export type PseudopotentialFilter = {
+    searchText?: string;
+    appName?: string;
+    type?: string;
+    exchangeCorrelation?: ExchangeCorrelation;
+    elements?: string[];
+};
+
 export default class PseudopotentialMetaProperty extends (MetaProperty as Base) implements Schema {
     static readonly propertyName = PropertyName.pseudopotential;
 
@@ -80,15 +94,12 @@ export default class PseudopotentialMetaProperty extends (MetaProperty as Base)
      */
     static filterRawDataByExchangeCorrelation(
         rawData: PseudopotentialMetaProperty[],
-        exchangeCorrelation: {
-            functional: string;
-            approximation: string;
-        },
+        exchangeCorrelation: ExchangeCorrelation,
     ) {
         const { functional } = exchangeCorrelation;
 
         return rawData.filter((item) => {
-            return this.isCompatibleWithOther(functional)
+            return functional && this.isCompatibleWithOther(functional)
                 ? this.compatibleExchangeCorrelation[functional].includes(
                       item.exchangeCorrelation?.functional || "",
                   )
@@ -134,16 +145,7 @@ export default class PseudopotentialMetaProperty extends (MetaProperty as Base)
      */
     static applyPseudoFilters(
         pseudos: PseudopotentialMetaProperty[],
-        pseudoFilter: {
-            searchText?: string;
-            appName?: string;
-            type?: string;
-            exchangeCorrelation?: {
-                functional: keyof typeof PseudopotentialMetaProperty.compatibleExchangeCorrelation;
-                approximation: string;
-            };
-            elements?: string[];
-        },
+        pseudoFilter: PseudopotentialFilter,
     ) {
         let filteredPseudos = [...pseudos];
 
@@ -197,6 +199,13 @@ export default class PseudopotentialMetaProperty extends (MetaProperty as Base)
         });
     }
 
+    static sortByPathApplicationSpecific(pseudos: PseudopotentialMetaProperty[], appName?: string) {
+        if (appName === "vasp") {
+            return this.sortByPathVASP(pseudos);
+        }
+        return pseudos;
+    }
+
     static filterByType(pseudos: PseudopotentialMetaProperty[], pseudoType?: string) {
         if (pseudoType === undefined || pseudoType === "any") return pseudos;
         return pseudos.filter((pseudo) => pseudo.type.includes(pseudoType));

package/src/js/properties/scalar/ThermalCorrectionToEnergyProperty.ts

@@ -1,4 +1,3 @@
-import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
 import type { ThermalCorrectionToEnergyPropertySchema } from "@mat3ra/esse/dist/js/types";
 
 import {
@@ -10,18 +9,23 @@ import { PropertyName, PropertyType } from "../../settings";
 
 type Schema = ThermalCorrectionToEnergyPropertySchema;
 
-type Base = typeof Property<Schema> & Constructor<ThermalCorrectionToEnergyPropertySchemaMixin>;
+// eslint-disable-next-line @typescript-eslint/no-empty-interface
+interface ThermalCorrectionToEnergyProperty extends ThermalCorrectionToEnergyPropertySchemaMixin {}
 
-export default class ThermalCorrectionToEnergyProperty extends (Property as Base) implements Schema {
+class ThermalCorrectionToEnergyProperty extends Property<Schema> implements Schema {
     static readonly propertyType = PropertyType.scalar;
 
     static readonly propertyName = PropertyName.thermal_correction_to_energy;
 
     static readonly isRefined = true;
 
+    declare name: Schema["name"];
+
     constructor(config: Omit<Schema, "name">) {
         super({ ...config, name: ThermalCorrectionToEnergyProperty.propertyName });
     }
 }
 
 thermalCorrectionToEnergyPropertySchemaMixin(ThermalCorrectionToEnergyProperty.prototype);
+
+export default ThermalCorrectionToEnergyProperty;

package/src/js/properties/scalar/ThermalCorrectionToEnthalpyProperty.ts

@@ -1,4 +1,3 @@
-import type { Constructor } from "@mat3ra/code/dist/js/utils/types";
 import type { ThermalCorrectionToEnthalpyPropertySchema } from "@mat3ra/esse/dist/js/types";
 
 import {
@@ -10,18 +9,24 @@ import { PropertyName, PropertyType } from "../../settings";
 
 type Schema = ThermalCorrectionToEnthalpyPropertySchema;
 
-type Base = typeof Property<Schema> & Constructor<ThermalCorrectionToEnthalpyPropertySchemaMixin>;
+// eslint-disable-next-line @typescript-eslint/no-empty-interface
+interface ThermalCorrectionToEnthalpyProperty
+    extends ThermalCorrectionToEnthalpyPropertySchemaMixin {}
 
-export default class ThermalCorrectionToEnthalpyProperty extends (Property as Base) implements Schema {
+class ThermalCorrectionToEnthalpyProperty extends Property<Schema> implements Schema {
     static readonly propertyType = PropertyType.scalar;
 
     static readonly propertyName = PropertyName.thermal_correction_to_enthalpy;
 
     static readonly isRefined = true;
 
+    declare name: Schema["name"];
+
     constructor(config: Omit<Schema, "name">) {
         super({ ...config, name: ThermalCorrectionToEnthalpyProperty.propertyName });
     }
 }
 
 thermalCorrectionToEnthalpyPropertySchemaMixin(ThermalCorrectionToEnthalpyProperty.prototype);
+
+export default ThermalCorrectionToEnthalpyProperty;

package/src/js/types.ts

@@ -22,3 +22,7 @@ export type { default as DensityOfStatesProperty } from "./properties/non-scalar
 export type { default as DielectricTensorProperty } from "./properties/non-scalar/DielectricTensorProperty";
 export type { default as PhononDispersionsProperty } from "./properties/non-scalar/PhononDispersionsProperty";
 export type { default as PhononDOSProperty } from "./properties/non-scalar/PhononDOSProperty";
+export type {
+    PseudopotentialFilter,
+    ExchangeCorrelation,
+} from "./meta_properties/PseudopotentialMetaProperty";